(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C26H36O5S — CID 165340507

IUPAC(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC)O1
InChIInChI=1S/C26H36O5S/c1-5-6-22-30-21-12-18-17-8-7-15-11-16(27)9-10-24(15,2)23(17)19(28)13-25(18,3)26(21,31-22)20(29)14-32-4/h9-11,17-19,21-23,28H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25-,26+/m0/s1
InChIKeySHLHWOBDQFEKOX-MVBDEECLSA-N
MW460.64 g/mol
LogP4.09
Rot. Bonds5

About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 165340507) has the molecular formula C26H36O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID165340507
Molecular FormulaC26H36O5S
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC)O1
InChIInChI=1S/C26H36O5S/c1-5-6-22-30-21-12-18-17-8-7-15-11-16(27)9-10-24(15,2)23(17)19(28)13-25(18,3)26(21,31-22)20(29)14-32-4/h9-11,17-19,21-23,28H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25-,26+/m0/s1
InChIKeySHLHWOBDQFEKOX-MVBDEECLSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
methyl [2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]sulfanylformate
CID 165367458
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998
(1S,2R,4R,6R,8S,9S,11R,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 11872436
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-(methylamino)acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575388
(4R,6R,8S)-11-hydroxy-9,13-dimethyl-6-propyl-8-[2-(2,4,5-trichlorophenyl)sulfanylacetyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 160598186
2-[(1S,4R,8S,9S,12R,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetaldehyde
CID 138454089
(4R,6R,8S)-11-hydroxy-8-(2-isoquinolin-1-ylsulfanylacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 158102366
(2,5-dioxopyrrolidin-1-yl) [2-[(2S,4R,8S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
CID 142619792

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 165340507) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC)O1.
What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is SHLHWOBDQFEKOX-MVBDEECLSA-N. The full InChI is InChI=1S/C26H36O5S/c1-5-6-22-30-21-12-18-17-8-7-15-11-16(27)9-10-24(15,2)23(17)19(28)13-25(18,3)26(21,31-22)20(29)14-32-4/h9-11,17-19,21-23,28H,5-8,12-14H2,1-4H3/t17-,18-,19-,21+,22-,23+,24-,25-,26+/m0/s1.
What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 460.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 165340507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).